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Compound Detail

CHEMBL217966

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CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217966
Phase Preclinical
Structure Type MOL
InChI Key YVUIEZRRBFTENR-USJAFLQSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.86
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24O3
MW 300.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.36

Literature References

PubMed DOI Target Context # Activities
22472691 10.1016/j.bmcl.2012.03.057 Bile acid receptor 8
19679472 10.1016/j.bmcl.2009.07.110 Mus musculus 5
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
23566521 10.1016/j.bmcl.2013.03.050 RAW264.7 2
34537444 10.1016/j.ejmech.2021.113810 Free fatty acid receptor 1 1
16945527 10.1016/j.bmcl.2006.08.043 Helicobacter pylori 1
- 10.1039/C3MD00251A Mycobacterium tuberculosis 1
- 10.1039/C3MD00251A Mycobacterium tuberculosis variant bovis BCG 1
- 10.1039/C3MD00251A RAW264.7 1
- 10.1039/C3MD00251A Unchecked 1
- 10.1039/C3MD00251A Mycolicibacterium smegmatis 1
21843935 10.1016/j.bmcl.2011.07.040 Prostaglandin G/H synthase 2 1
21843935 10.1016/j.bmcl.2011.07.040 Prostaglandin G/H synthase 1 1
21843935 10.1016/j.bmcl.2011.07.040 NON-PROTEIN TARGET 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 A549 1

Data from ChEMBL 36 via Core Engine